Identification

PhytoHub ID
PHUB000473
Name
Clerosterol
Synonyms
  • Stigmastadienol
CAS Number
Not Available
Average Mass
412.702
Monoisotopic Mass
412.370516166
Chemical Formula
C29H48O
IUPAC Name
(2R,15R)-14-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol
InChI Key
GHGKPLPBPGYSOO-VFEVHFPZSA-N
InChI Identifier
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23?,24?,25?,26?,27?,28+,29-/m1/s1
SMILES
CC[C@@H](CC[C@@H](C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C)C(C)=C
Structure

Calculated Properties

Solubility (ALOGPS)
1.35e-04 g/l
LogS (ALOGPS)
-6.49
LogP (ALOGPS)
7.56
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
6
Polar Surface Area
20.23
Refractivity
129.54359999999997
Polarizability
52.984463106879595
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.3972437702926293
pKa (strongest acidic)
18.20428950550382
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Taxonomy

Family
Terpenoids
Class
Phytosterols
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP002698MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002749MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002860MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004124MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008179MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008291MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

Metabolism

No metabolism information available

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